methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(3-methylphenyl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 568328
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1cc(ccc1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C22H25FN2O3/c1-14-7-6-8-15(11-14)13-24-21(26)17-12-19(22(27)28-3)25(2)20(17)16-9-4-5-10-18(16)23/h4-11,17,19-20H,12-13H2,1-3H3,(H,24,26)/t17-,19-,20-/m0/s1
• InChIKey: YUYDNWSWBMSROE-IHPCNDPISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(3-methylphenyl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(3-methylphenyl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(3-methylbenzyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.897921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5625782
• LogD (pH = 7.4): 3.3616068
• Log P: 3.3920226
• 摩尔折射率: 105.0859 cm^3
• 极化性: 40.68735 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5